A number of micromechanical investigations have been performed to predict behaviour of composite interfaces, showing that the detailed behaviour of the material at these interfaces frequently dominates the behaviour of the composite as a whole. The interfacial interaction is an extremely complex process due to continuous evolution of interfacial zones during deformation and this is particularly true for carbon nanotubes since the interfacial interaction is confined to the discrete molecular level. The atomic strain concept based upon Voronoi tessellation allows analyzing the molecular structure atom by atom, which may give a unique insight into deformation phenomena operative at molecular level such as interface behaviour in nanocomposites.