The effects of SiO2 nanoparticles on the heat storage properties of Solar Salt (NaNO3-KNO3) are studied using experimental and molecular dynamics (MD) simulations. The experiment results show the specific heat capacity of the molten salt-based nanofluids is higher than that of the pure base salt. We focus on the inference regarding the possible mechanisms behind the enhancement of the specific heat capacity which are considered more acceptable by the majority of researchers, the energy and force in the system are analyzed by MD simulations. The results demonstrate that the higher specific heat capacity of the nanoparticle is not the reason leading to the heat storage enhancement. Additionally, the analysis of potential energy and system configuration shows that the other possible mechanisms (i.e., interfacial thermal resistance theory and compressed layer theory) are only superficial. The forces between the nanoparticle atoms and base salt ions construct the constraint of the base salt ions, further forms the interfacial thermal resistance, and the compressed layer around the nanoparticle. This constraint has a more stable state and requires more energy to deform it, leading to the improvement of the heat storage property of nanofluids. Our findings uncover the mechanisms of specific heat capacity enhancement and guide the preparation of molten salt-based nanofluids.