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In the report, we discuss the problems of building and modeling polymer nanocomposites based on conjugated polymers and fullerene, see Fig. 1. 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 us possible to predict the thermodynamic stability of polymeric solar cells.