Because it is impossible to assess in vitro or in vivo the toxicity of all nanoparticles available on the market on a case-by-case basis, computational approaches have been proposed as useful alternatives to predict in silico the hazard potential of engineered nanoparticles. Despite promising results, a major issue associated with these mathematical models lies in the a priori choice of the physicochemical descriptors and the biological end points. We performed a thorough bibliographic survey on the biological end points used for nanotoxicology purposes and compared them between experimental and computational approaches. They were found to be disparate: while conventional in vitro nanotoxicology assays usually investigate a large array of biological effects using eukaryotic cells (cytotoxicity, pro-inflammatory response, oxidative stress, genotoxicity), computational studies mostly focus on cell viability and also include studies on prokaryotic cells. We may thus wonder the relevance of building complex mathematical models able to predict accurately a biological end point if this latter is not the most relevant to support human health risk assessment. The choice of biological end points clearly deserves to be more carefully discussed. This could bridge the gap between experimental and computational nanotoxicology studies and allow in silico predictive models to reach their full potential.