In this paper in a framework of a quantum-mechanical (QM) approach various fillers, which are proposed to use for improvement of epoxy adhesives properties, were considered. It is known that proper fitting of the filler can change the physicochemical properties of epoxy adhesives and improve the mechanical strength and stability of the stuck constructions. Therefore mechanisms of interaction of an epoxy matrix with particle surface of various fillers (aluminum, an aluminum oxide, schungite and its two main components – amorphous carbon and silicate, graphene, graphene oxide, fullerene and carbon nanotubes (CNT)) were investigated. Energy and strength properties of interphase layers in filled epoxy adhesives were investigated in the computational experiment in the framework of the cluster approach and the method of microscopic friction coordinate implemented in the original package of quantum-mechanical programs NDDO/sp-spd. Computer fitting of the modification of epoxy adhesive components for improvement of their mechanical properties was carried also out. On the basis of carried-out computer simulations recommendations about use and modification of fillers of epoxy adhesives were made.