In order to predict the settlement and compressive stress of the cemented sand and gravel (CSG) dam, and optimize its section design, relying on a CSG dam in the design phase, using finite element software ANSYS, the influence of the dam’s own geometric dimensions and the material parameters of the overburden, including upstream and downstream slope coefficients of the first and the second stage of the dam body, the elastic modulus and the Poisson’s ratio of the overburden on the dam’s settlement and compressive stress are studied. An orthogonal experiment with six factors and three levels is conducted for a grey relational analysis of the dam’s maximum settlement and maximum compressive stress separately on these six parameters. Based on the BP neural network, the six selected factors are used as input layers for the neural network prediction model, and the maximum settlement and compressive stress of the dam are taken as the result to be output. The mapping relationship between the geometric dimensions of the dam body and the maximum settlement and the maximum compressive stress in the trained prediction model is combined with the global optimization tool Pattern Search in the MATLAB toolbox to optimize the section design of the dam. The results reveal that the six selected factors have a high correlation degree with the dam’s maximum settlement and maximum compressive stress. In dimension parameters, the downstream slope coefficient of the second stage of the dam has the greatest impact on the maximum settlement, with a grey correlation degree of 0.7367, and the upstream slope coefficient of the second stage of the dam has the greatest impact on the maximum compressive stress, with a grey correlation degree of 0.7012. The influence of the elastic modulus of the overburden on the maximum settlement and maximum compressive stress of the dam body is greater than its Poisson’s ratio. The BP neural network is applicable for predicting the dam’s settlement based on geometric dimension parameters of the dam and material parameters of the surrounding environment, with R2 reaching 0.9996 and RMSE only 0.0109 cm. Based on the optimization method combined with BP neural network, the material consumption is saved by 11.83%, the maximum settlement is reduced by 2.6%, the maximum compressive stress is reduced by 37.35%, and the optimization time is shortened by 40.92%, compared to the traditional method. The findings have certain reference value for site selection, dimension design, overburden treatment, and design optimization of CSG dams.