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Due to the rapid status of the nanomaterials synthesis development and their prospects of embodying in any sphere of the human being activity, the question about obtaining of new materials, which would not have the detrimental effects on the environment and people’s health, and for which it would be easy to tune their optical properties, is brought up. Quantum dots AgInS2/ZnS correspond to these aforementioned requirements, that’s why this article is concerned about the investigation of the AgInS2/ZnS optical properties (absorption and photoluminescence spectra) and applying the mathematical planning methods for forecasting the photoluminescence peak position of quantum dots depending on the initial precursors ration. For this purpose, three mathematical models of the different orders were derived: incomplete third, complete third and fourth. In order to figure out the opportunity of applying these polynoms, the adequacy of each model was measured using the Student’s test, which showed that for the theoretical application of the photoluminescence peak position of AgInS2/ZnS quantum dots, synthesized with the different initial ration of silver, indium and sulfur precursors, it makes sense to utilize the regression equation of the fourth order for which the adequacy calculated using the Student’s criterion lies in the range from 0,19 to 1,07 for the 5 % level of the statistical significance.