The present study predicts the interfacial properties of the single-walled carbon nanotube (SWCNT) reinforced natural rubber (NR) nanocomposites by using a series of pullout simulation using molecular dynamics. Material Studio 2017 has been used as the tool for predicting all the properties. The variations in the potential energy and the pull-out force for the SWCNT reinforced NR nanocomposites was determined and the effects of nanotube length and diameter were studied for the pullout. In addition, the interfacial shear stress (ISS) and the surface energy density (gamma) were predicted. The results showed that the incremental energy change increased sharply to a peak value at a specified displacement in the first stage and remained steady between specified peak values in the second stage. The average energy increment in the second stage ( increment E-II) was independent of the nanotube length. ISS and gamma decreased with increasing SWCNT diameter and got converged at 113.5 MPa and 0.1 N/m, respectively. [GRAPHICS]