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We have constructed and parameterized a coarse-grained model of a photoactive layer based on selected polymers and PC61BM. This model is used to study the structure of the photoactive layer. In addition, within the framework of the atomic molecular dynamics method, we carried out a study of the miscibility of selected conjugated polymers with PC61BM. The obtained results make it possible to predict the relationship of the chemical structure of conjugated polymer chains to the morphology of conjugated polymers/fullerenes nanocomposites, their thermophysical properties, the stability of the interface, and to perform the comparison of these data with the optoelectronic properties and functioning of the photocells. The forthcoming experimental studies will allow us to calibrate the design of PSC better.