An approach (ab initio) to assess the theoretical strength of interfacial layers of the adsorption complexes composite media comprising a polymeric matrix and ultrafine active filler. Selection of potential describing the interaction energy of the environment component in the interphase layer based on the quantum mechanical simulations, allowing to take into account physical and chemical nature of the contacting surfaces. Quantum-mechanical simulation was carried out in the framework of the cluster approach in the approximation of microscopic friction and tension. We calculate the interaction energy in the adsorption complex “polymer molecules – the carbon cluster” based on their relative position. On the basis of these results suggested approximating dependences for the capacities needed for the calculation of parameters describing the interaction energy in makrokontinualnoy environment.