The mechanism of bubble nucleation in boiling water at solid surface remains poorly understood. In this study, the water boiling and bubble nucleation density under nuclear reactor operation conditions were investigated by multiphase Lattice Boltzmann and Molecular Dynamics simulations. The developed multiscale model takes into account the surface energy of ZrO₂ cladding in different crystallographic planes obtained by molecular dynamics simulations and uses it to inform the corresponding contact angle of two-phase fluid in the thermal multiphase Lattice Boltzmann model. The model describes the bubble formation on a rough surface due to boiling and predicts the number of active nucleation sites on surfaces of different roughness. Further, the effect of the different contact angles on bubble dynamics while in close contact with the surface is investigated. The obtained results are in good agreement with experimental observations and provide functional relationships between interface properties (roughness, surface energy) and the nucleation site density, necessary for macroscopic simulations of the boiling phenomena.