Industry 4.0 proposes the use of digital and connected manufacturing technologies for enhanced value creation. The measures that are traditionally associated with value creation include the reduction in waste, increased productivity and efficiency improved profitability, etc. With a growing interest in sustainability, it is important to supplement the conventional definition of value-creation with factors related to the environment and the society. This inclusive definition could help the realisation of sustainable development. Computer simulation and modelling (M&S) could be valuable in providing the understandings and insights necessary for coping with such all-inclusive systems which have high levels of complexity. In addition, M&S could also provide immense opportunities for stakeholders to understand the underlying dynamics of industry 4.0’s contribution to sustainable development targets. Although, the researchers have recently been applying M&S to plan and test industry 4.0 approaches but our findings show that using M&S for analysing the contribution of industry 4.0 on sustainable development are scarce. The outcome of this chapter provides insights toward future research directions and needs. Finally, this research argues for a shift from normal to post-normal M&S paradigms for sustainability analysis this is achieved through a discussion on normal and post-normal science concepts and assumptions.