Rural decline is a global issue accompanied by the regional imbalanced development and dysfunction in rural areas. Coordinated interaction among production, living, and ecological functions is essential for the sustainability of rural regional systems. Based on the framework of "element-structure-function", an indicator system was constructed to explore the evolution characteristics and driving factors of rural regional functions in the farming-pastoral ecotone of northern China (FPENC) using the models of entropy-based TOPSIS (Technique for Order of Preference by Similarity to Ideal Solution), revised vertical and horizontal comparison, and GeoDetector. The results indicated a gradual synergy of rural production, living, and ecological functions during the period 2000-2020. Improvements were observed in production and living functions, and higher ecological function was found in Hebei, Inner Mongolia, Liaoning, and Shaanxi. However, conflicts between ecological function and production and living functions were evident in Shanxi, Gansu, and Ningxia. The spatial structure played a dominant role in determining rural production, living, and ecological functions, with ratios of 38%, 56%, and 84%, respectively. Land and industry emerged as the main driving factors influencing the evolution of rural regional functions. Notably, combined interactions of rural permanent population and primary industry output (0.73), grassland area and tertiary industry output (0.58), and forest area and tertiary industry output (0.72) were responsible for the changes observed in rural production, living, and ecological functions, respectively. The findings suggest that achieving coordinated development of rural regional functions can be accomplished by establishing differentiated rural sustainable development strategies that consider the coupling of population, land, and industry in FPENC.