Abstract The analysis of the structural model of composites developed for the case of dispersion of fillers in the polymer melt is carried out. It is shown that the use of the expression for determining the matrix loading characterizing the share of external applied load falling on the matrix is not effective enough for comparative assessment of wear resistance of developed composites at the same concentrations and average sizes of dispersed fillers but consisting of different materials. For the possibility of a refined assessment of wear resistance of such composites, an additional criterion taking into account the energy characteristic of interaction between matrix and filler at the molecular level is proposed. Computer modeling of the molecular structures of polyetheretherketone and its two nanoscale composites containing fullerene and nanoscale copper was carried out to determine the shear modulus and intermolecular interaction energies in the volume of the materials under study and at the matrix–filler interface. It is noted that the introduction of nanoscale fillers increases the values of shear modulus and volumetric energies of intermolecular interaction. At the same time, the most significant increase, by more than 2.5 times, was noted in the value of the energy of intermolecular interaction at the interface of the matrix–filler phases in a composite containing nanosized copper, compared with a composite containing fullerene. Thus, this parameter is proposed as an additional parameter for assessing the wear resistance of nanoscale composites at the stage of their development.